3-[2-aminoethyl(cyclohexyl)amino]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methylbenzamide

C24H30ClN7O — CID 53325004

IUPAC3-[2-aminoethyl(cyclohexyl)amino]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methylbenzamide
SMILESCc1cc(C(=O)NCc2cc(Cl)ccc2-n2cnnn2)cc(N(CCN)C2CCCCC2)c1
InChIInChI=1S/C24H30ClN7O/c1-17-11-18(14-22(12-17)31(10-9-26)21-5-3-2-4-6-21)24(33)27-15-19-13-20(25)7-8-23(19)32-16-28-29-30-32/h7-8,11-14,16,21H,2-6,9-10,15,26H2,1H3,(H,27,33)
InChIKeyXOBWJSMTNURFSY-UHFFFAOYSA-N
MW468.01 g/mol
LogP3.65
Rot. Bonds8

About 3-[2-aminoethyl(cyclohexyl)amino]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methylbenzamide

3-[2-aminoethyl(cyclohexyl)amino]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methylbenzamide (PubChem CID 53325004) has the molecular formula C24H30ClN7O and a molecular weight of 468.01 g/mol. Its IUPAC name is 3-[2-aminoethyl(cyclohexyl)amino]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methylbenzamide.

Molecular Properties

Compound Name3-[2-aminoethyl(cyclohexyl)amino]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methylbenzamide
PubChem CID53325004
Molecular FormulaC24H30ClN7O
Molecular Weight468.01 g/mol
Exact Mass467.22
IUPAC Name3-[2-aminoethyl(cyclohexyl)amino]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methylbenzamide
SMILESCc1cc(C(=O)NCc2cc(Cl)ccc2-n2cnnn2)cc(N(CCN)C2CCCCC2)c1
InChIInChI=1S/C24H30ClN7O/c1-17-11-18(14-22(12-17)31(10-9-26)21-5-3-2-4-6-21)24(33)27-15-19-13-20(25)7-8-23(19)32-16-28-29-30-32/h7-8,11-14,16,21H,2-6,9-10,15,26H2,1H3,(H,27,33)
InChIKeyXOBWJSMTNURFSY-UHFFFAOYSA-N
XLogP3.65
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.01
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[2-aminoethyl(cyclohexyl)amino]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-aminoethyl(cyclohexyl)amino]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methylbenzamide?
The IUPAC name of 3-[2-aminoethyl(cyclohexyl)amino]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methylbenzamide (CID 53325004) is 3-[2-aminoethyl(cyclohexyl)amino]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methylbenzamide.
What is the SMILES notation for 3-[2-aminoethyl(cyclohexyl)amino]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methylbenzamide?
The canonical SMILES for 3-[2-aminoethyl(cyclohexyl)amino]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methylbenzamide is Cc1cc(C(=O)NCc2cc(Cl)ccc2-n2cnnn2)cc(N(CCN)C2CCCCC2)c1.
What is the InChIKey of 3-[2-aminoethyl(cyclohexyl)amino]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methylbenzamide?
The InChIKey is XOBWJSMTNURFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN7O/c1-17-11-18(14-22(12-17)31(10-9-26)21-5-3-2-4-6-21)24(33)27-15-19-13-20(25)7-8-23(19)32-16-28-29-30-32/h7-8,11-14,16,21H,2-6,9-10,15,26H2,1H3,(H,27,33).
What are the key properties of 3-[2-aminoethyl(cyclohexyl)amino]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methylbenzamide?
3-[2-aminoethyl(cyclohexyl)amino]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methylbenzamide has a molecular weight of 468.01 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-aminoethyl(cyclohexyl)amino]-N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-5-methylbenzamide is sourced from PubChem (CID 53325004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).